[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate

C29H40O10SSi — CID 59751264

IUPAC[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate
SMILESCO[C@H]1[C@@H](OC(C)=O)C(OC(C)=O)O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)OS(C)(=O)=O
InChIInChI=1S/C29H40O10SSi/c1-20(39-40(8,32)33)29(26(34-7)25(36-21(2)30)27(38-29)37-22(3)31)19-35-41(28(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,25-27H,19H2,1-8H3/t20-,25+,26-,27?,29-/m0/s1
InChIKeyVPSPVXONHBIAAJ-KUKZIAMOSA-N
MW608.78 g/mol
LogP2.53
Rot. Bonds11

About [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate (PubChem CID 59751264) has the molecular formula C29H40O10SSi and a molecular weight of 608.78 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate
PubChem CID59751264
Molecular FormulaC29H40O10SSi
Molecular Weight608.78 g/mol
Exact Mass608.21
IUPAC Name[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate
SMILESCO[C@H]1[C@@H](OC(C)=O)C(OC(C)=O)O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)OS(C)(=O)=O
InChIInChI=1S/C29H40O10SSi/c1-20(39-40(8,32)33)29(26(34-7)25(36-21(2)30)27(38-29)37-22(3)31)19-35-41(28(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,25-27H,19H2,1-8H3/t20-,25+,26-,27?,29-/m0/s1
InChIKeyVPSPVXONHBIAAJ-KUKZIAMOSA-N
XLogP2.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate (CID 59751264) is [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate is CO[C@H]1[C@@H](OC(C)=O)C(OC(C)=O)O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)OS(C)(=O)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate?
The InChIKey is VPSPVXONHBIAAJ-KUKZIAMOSA-N. The full InChI is InChI=1S/C29H40O10SSi/c1-20(39-40(8,32)33)29(26(34-7)25(36-21(2)30)27(38-29)37-22(3)31)19-35-41(28(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,20,25-27H,19H2,1-8H3/t20-,25+,26-,27?,29-/m0/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate has a molecular weight of 608.78 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-[(1S)-1-methylsulfonyloxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 59751264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).